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Phase Transition and Optical Properties of Solid Oxygen under High Pressure: A Density Functional Theory Study |
| LIU Yan-Hui1,2, TIAN Fu-Bo1, MA Yan-Ming1, HE Zhi1, CUI Tian1,LIU Bing-Bing1, ZOU Guang-Tian1 |
| 1State key laboratory of Superhard Materials, Jilin University, Changchun 1300122Department of Physics, College of Science, Yanbian University, Yanji 133002 |
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| Cite this article: |
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LIU Yan-Hui, TIAN Fu-Bo, MA Yan-Ming et al 2008 Chin. Phys. Lett. 25 2610-2613 |
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Abstract Crystal structures and optical properties of the δ--O2 phase and the ε--O8 phase have been investigated by using the initio pseudopotential plane-wave method. It is found that the phase transition is of the first order with a discontinuous volumetric change from the antiferromagnetic δ--O2 phase to the nonmagnetic ε--O8 phase, consistent with the experimental findings. The energy band calculations show that the direct band gap changes into an indirect band gap after the phase transition. The apparent change in the optical properties can be used for identifying the phase transition from δ--O2 to ε--O8.
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71.15.Mb
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Received: 04 March 2008
Published: 26 June 2008
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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64.70.Kb
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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